N-(4,5-dihydro-1,3-thiazol-2-yl)-N'-methyl-N'-phenylpropane-1,3-diamine

C13H19N3S — CID 29068124

IUPACN-(4,5-dihydro-1,3-thiazol-2-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
SMILESCN(CCCNC1=NCCS1)c1ccccc1
InChIInChI=1S/C13H19N3S/c1-16(12-6-3-2-4-7-12)10-5-8-14-13-15-9-11-17-13/h2-4,6-7H,5,8-11H2,1H3,(H,14,15)
InChIKeyPJKHUOGDUDBPCG-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.21
Rot. Bonds5

About N-(4,5-dihydro-1,3-thiazol-2-yl)-N'-methyl-N'-phenylpropane-1,3-diamine

N-(4,5-dihydro-1,3-thiazol-2-yl)-N'-methyl-N'-phenylpropane-1,3-diamine (PubChem CID 29068124) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is N-(4,5-dihydro-1,3-thiazol-2-yl)-N'-methyl-N'-phenylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(4,5-dihydro-1,3-thiazol-2-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
PubChem CID29068124
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC NameN-(4,5-dihydro-1,3-thiazol-2-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
SMILESCN(CCCNC1=NCCS1)c1ccccc1
InChIInChI=1S/C13H19N3S/c1-16(12-6-3-2-4-7-12)10-5-8-14-13-15-9-11-17-13/h2-4,6-7H,5,8-11H2,1H3,(H,14,15)
InChIKeyPJKHUOGDUDBPCG-UHFFFAOYSA-N
XLogP2.21
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-N'-methyl-N'-phenylpropane-1,3-diamine?
The IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-N'-methyl-N'-phenylpropane-1,3-diamine (CID 29068124) is N-(4,5-dihydro-1,3-thiazol-2-yl)-N'-methyl-N'-phenylpropane-1,3-diamine.
What is the SMILES notation for N-(4,5-dihydro-1,3-thiazol-2-yl)-N'-methyl-N'-phenylpropane-1,3-diamine?
The canonical SMILES for N-(4,5-dihydro-1,3-thiazol-2-yl)-N'-methyl-N'-phenylpropane-1,3-diamine is CN(CCCNC1=NCCS1)c1ccccc1.
What is the InChIKey of N-(4,5-dihydro-1,3-thiazol-2-yl)-N'-methyl-N'-phenylpropane-1,3-diamine?
The InChIKey is PJKHUOGDUDBPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-16(12-6-3-2-4-7-12)10-5-8-14-13-15-9-11-17-13/h2-4,6-7H,5,8-11H2,1H3,(H,14,15).
What are the key properties of N-(4,5-dihydro-1,3-thiazol-2-yl)-N'-methyl-N'-phenylpropane-1,3-diamine?
N-(4,5-dihydro-1,3-thiazol-2-yl)-N'-methyl-N'-phenylpropane-1,3-diamine has a molecular weight of 249.38 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1,3-thiazol-2-yl)-N'-methyl-N'-phenylpropane-1,3-diamine is sourced from PubChem (CID 29068124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).